 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC(=O)CCC(NC(=O)CCCCCCc1ccccc1)CCc1ccccc1 |
| InChI: | InChI=1/C25H33NO3/c27-24(16-10-2-1-5-11-21-12-6-3-7-13-21)26-23(19-20-25(28)29)18-17-22-14-8-4-9-15-22/h3-4,6-9,12-15,23H,1-2,5,10-11,16-20H2,(H,26,27)(H,28,29)/t23-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=47.9231 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.543 g/mol | logS: -5.64595 | SlogP: 5.16194 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0301867 | Sterimol/B1: 2.83339 | Sterimol/B2: 3.95757 | Sterimol/B3: 4.17225 | |||
| Sterimol/B4: 9.60652 | Sterimol/L: 22.6114 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 776.344 | Positive charged surface: 510.261 | Negative charged surface: 266.084 | Volume: 419.75 | |||
| Hydrophobic surface: 651.543 | Hydrophilic surface: 124.801 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules
